(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H19ClN2O4S — CID 16627086

IUPAC(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cc(Cl)ccc2O)C1=O)N1CCCCCC1
InChIInChI=1S/C18H19ClN2O4S/c19-13-5-6-14(22)12(9-13)10-15-17(24)21(18(25)26-15)11-16(23)20-7-3-1-2-4-8-20/h5-6,9-10,22H,1-4,7-8,11H2/b15-10+
InChIKeyYPIXSFIXYWMYTF-XNTDXEJSSA-N
MW394.88 g/mol
LogP3.48
Rot. Bonds3

About (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 16627086) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID16627086
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cc(Cl)ccc2O)C1=O)N1CCCCCC1
InChIInChI=1S/C18H19ClN2O4S/c19-13-5-6-14(22)12(9-13)10-15-17(24)21(18(25)26-15)11-16(23)20-7-3-1-2-4-8-20/h5-6,9-10,22H,1-4,7-8,11H2/b15-10+
InChIKeyYPIXSFIXYWMYTF-XNTDXEJSSA-N
XLogP3.48
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124654470
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3629008
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126205244
(5Z)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 135968353
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16633108
(5Z)-5-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6144419
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126215225
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224125
5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3940110
5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3898055
(5Z)-5-[(2-methylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 19256104
(5E)-5-[(3-hydroxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 16627060

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 16627086) is (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cc(Cl)ccc2O)C1=O)N1CCCCCC1.
What is the InChIKey of (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YPIXSFIXYWMYTF-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c19-13-5-6-14(22)12(9-13)10-15-17(24)21(18(25)26-15)11-16(23)20-7-3-1-2-4-8-20/h5-6,9-10,22H,1-4,7-8,11H2/b15-10+.
What are the key properties of (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 394.88 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 16627086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).